def test_filter(self):
transmuter = StandardTransmuter.from_structures(self._struct_list)
fil = RemoveDuplicatesFilter()
transmuter.apply_filter(fil)
out = self._sm.group_structures(transmuter.transformed_structures)
self.assertEqual(self._sm.find_indexes(transmuter.transformed_structures, out),
[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10])
def test_filter(self):
fil = RemoveExistingFilter(self._exisiting_structures)
transmuter = StandardTransmuter.from_structures(self._struct_list)
transmuter.apply_filter(fil)
self.assertEqual(len(transmuter.transformed_structures), 1)
self.assertTrue(
self._sm.fit(self._struct_list[-1],
transmuter.transformed_structures[-1].final_structure))
def test_filter(self):
fil = RemoveExistingFilter(self._exisiting_structures)
transmuter = StandardTransmuter.from_structures(self._struct_list)
transmuter.apply_filter(fil)
self.assertEqual(len(transmuter.transformed_structures), 1)
self.assertTrue(
self._sm.fit(self._struct_list[-1],
transmuter.transformed_structures[-1].final_structure))
def test_filter(self):
transmuter = StandardTransmuter.from_structures(self._struct_list)
fil = RemoveDuplicatesFilter()
transmuter.apply_filter(fil)
out = self._sm.group_structures(transmuter.transformed_structures)
self.assertEqual(
self._sm.find_indexes(transmuter.transformed_structures, out),
[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10])
def convert_fmt(args):
iformat = args.input_format[0]
oformat = args.output_format[0]
filename = args.input_filename[0]
out_filename = args.output_filename[0]
try:
if iformat == "smart":
structure = read_structure(filename)
if iformat == "POSCAR":
p = Poscar.from_file(filename)
structure = p.structure
elif iformat == "CIF":
r = CifParser(filename)
structure = r.get_structures()[0]
elif iformat == "CSSR":
structure = Cssr.from_file(filename).structure
if oformat == "smart":
write_structure(structure, out_filename)
elif oformat == "POSCAR":
p = Poscar(structure)
p.write_file(out_filename)
elif oformat == "CIF":
w = CifWriter(structure)
w.write_file(out_filename)
elif oformat == "CSSR":
c = Cssr(structure)
c.write_file(out_filename)
elif oformat == "VASP":
input_set = MaterialsProjectVaspInputSet()
transmuter = StandardTransmuter.from_structures([structure], [])
transmuter.write_vasp_input(input_set, output_dir=out_filename)
except Exception as ex:
print "Error converting file. Are they in the right format?"
print str(ex)
def test_filter(self):
transmuter = StandardTransmuter.from_structures(self._struct_list)
fil = RemoveDuplicatesFilter()
transmuter.apply_filter(fil)
self.assertEqual(len(transmuter.transformed_structures), 11)
def test_filter(self):
transmuter = StandardTransmuter.from_structures(self._struct_list)
fil = RemoveDuplicatesFilter()
transmuter.apply_filter(fil)
self.assertEqual(len(transmuter.transformed_structures), 11)